[Wien] non-rectangular cell

[Peter Blaha]

Is this the output of

grep :ENE case.scf    or

grep :ENE case.scf_mini  ????

In the first case, this is ok, as explained before.

However, in the latter, this is not ok, since during minimization of
forces also the energy (as given in case.scf_mini) should become minimal.

I just noticed: Your struct file is a CXZ monoclinic lattice.

Are you aware of the famous "possible monoclinic CXZ bug" ???
Have you checked your results ?

Most likely you should do this in a P lattice (unfortunately with twice
as many atoms...)



> Dear Wien2k users,
> I want to calculate the total energy of the relaxed system with non
> rectangular cell (monoclinic).
> During the force minimization we have fluctuation in the total energy ,
> at the first energy goes down then rises up! The force and charge
> density were converged very well.
>
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.781714    :DIS  :
> CHARGE DISTANCE       0.0004508
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.806552    :DIS  :
> CHARGE DISTANCE       0.0003372
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.825306    :DIS  :
> CHARGE DISTANCE       0.0009501
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827936    :DIS  :
> CHARGE DISTANCE       0.0005407
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.830196    :DIS  :
> CHARGE DISTANCE       0.0006952
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.829836    :DIS  :
> CHARGE DISTANCE       0.0006057
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827175    :DIS  :
> CHARGE DISTANCE       0.0006018
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.826570    :DIS  :
> CHARGE DISTANCE       0.0004550
>
>
> I attached the first and last structure files with this mail.
> Does any body see this problem in monoclinic lattice?
>
> Thank you for your attention,
> Mahbube.
>
>
>
>
>
> --
> ---------------------------------------------------------------------------
>
> Mahbube Hortamani
>
> Fritz-Haber-Institut
> der Max-Planck-Gesellschaft
> Abteilung Theorie
> Faradayweg 4-6
> D-14 195 Berlin-Dahlem / Germany
>
> Phone  : ++49-30-8413 4820
> Fax    : ++49-30-8413 4701
> E-mail : hortaman at fhi-berlin.mpg.de
> ---------------------------------------------------------------------------
>
>     www: http://w3.rz-berlin.mpg.de/~hortaman/member/mahbube_h.html
> ------------------------------1-0.0735-11600-23.05-------------------------
>
>
>


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------